MMsINC Database Search


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MMsINC code: MMs01710488

Type: Neutral
Formula: C₁₈H₂₃FN₂O

SMILES:

Fc1cc(ccc1NC(=O)NC12CC3CC(C1)CC(C2)C3)C

InChI:

InChI=1/C18H23FN2O/c1-11-2-3-16(15(19)4-11)20-17(22)21-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H2,20,21,22)/t12-,13+,14-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9746 kcal/mol

Physical Properties
Molecular Weight: 302.393 g/mol	logS: -5.02357	SlogP: 4.22442	Reactive groups: 0

Topological Properties
Globularity: 0.070465	Sterimol/B1: 2.87281	Sterimol/B2: 3.86534	Sterimol/B3: 3.87172
Sterimol/B4: 5.51744	Sterimol/L: 15.6792

Surface and Volume Properties
Accessible surface: 532.705	Positive charged surface: 375.54	Negative charged surface: 157.165	Volume: 290.5
Hydrophobic surface: 486.304	Hydrophilic surface: 46.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.